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(2S,3S,4S)-4-[(2E,4E)-6-carboxyhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

PubChem CID: 162908850

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Topological Polar Surface Area 124.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 21.0
Isotope Atom Count 0.0
Molecular Complexity 482.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (2S,3S,4S)-4-[(2E,4E)-6-carboxyhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
Nih Violation True
Prediction Hob 1.0
Xlogp -1.8
Is Pains False
Molecular Formula C14H19NO6
Prediction Swissadme 1.0
Inchi Key DMRLVPYGNHGWOO-ZKRDDCEXSA-N
Fcsp3 0.5
Rotatable Bond Count 7.0
Compound Name (2S,3S,4S)-4-[(2E,4E)-6-carboxyhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
Prediction Hob Swissadme 1.0
Exact Mass 297.121
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 297.121
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 297.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 2.0
Esol -1.8766042000000003
Inchi InChI=1S/C14H19NO6/c1-8(4-2-3-5-11(16)17)10-7-15-13(14(20)21)9(10)6-12(18)19/h2-4,9-10,13,15H,5-7H2,1H3,(H,16,17)(H,18,19)(H,20,21)/b3-2+,8-4+/t9-,10+,13-/m0/s1
Smiles C/C(=C\C=C\CC(=O)O)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O
Defined Bond Stereocenter Count 2.0

  • 1. Outgoing r'ship FOUND_IN to/from Amomum Melegueta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Anacyclus Monanthos (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Arum Palaestinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Astragalus Siculus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Corydalis Tashiroi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Euphorbia Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Guizotia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Hakea Trifurcata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Leontice Robustum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Mikania Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Otholobium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Raoulia Australis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Senecio Chionophilus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Terminalia Brachystemma (Plant) Rel Props:Source_db:cmaup_ingredients
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